4-methoxybenzene-1-diazonium; tetrafluoroboranuide

• ChemBase ID: 148674
• Molecular Formular: C7H7BF4N2O
• Molecular Mass: 221.9478928
• Monoisotopic Mass: 222.05875613
• SMILES: [B-](F)(F)(F)F.COc1ccc(cc1)[N+]#N
• Canonical SMILES: F[B-](F)(F)F.COc1ccc(cc1)[N+]#N
• InChI: InChI=1S/C7H7N2O.BF4/c1-10-7-4-2-6(9-8)3-5-7;2-1(3,4)5/h2-5H,1H3;/q+1;-1
• InChIKey: BYGWNWAFXUPZHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybenzene-1-diazonium; tetrafluoroboranuide
• IUPAC Traditional name: 4-methoxybenzenediazonium tetrafluoroborate
• Synonyms: 4-Methoxybenzenediazonium tetrafluoroborate; 4-甲氧苯重氮四氟硼酸盐

Database IDs

• CAS Number: 459-64-3
• EC Number: 207-296-2
• MDL Number: MFCD00011897
• Beilstein Number: 3579591
• PubChem SID: 162242849; 24856861
• PubChem CID: 517233

CALCULATED PROPERTIES

• Acid pKa: 19.327517
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.652068
• LogD (pH = 7.4): 1.652068
• Log P: 1.652068
• Molar Refractivity: 58.1673 cm^3
• Polarizability: 14.162721 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-144 °C(lit.); 142-144°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: 98%
• Linear Formula: CH3OC6H4N2BF4

DETAILS

Sigma Aldrich - 283088

Packaging
5 g in amber poly